(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

C38H52N10O8 — CID 99689139

About (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 99689139) has the molecular formula C38H52N10O8 and a molecular weight of 776.90 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 99689139
• Molecular Formula: C38H52N10O8
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.40
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(/N=N/c2ccccc2)cc1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C38H52N10O8/c1-24(2)21-29(33(50)42-22-32(49)47-19-7-12-30(47)34(51)43-28(36(53)54)11-6-18-41-37(39)40)44-35(52)31-13-8-20-48(31)38(55)56-23-25-14-16-27(17-15-25)46-45-26-9-4-3-5-10-26/h3-5,9-10,14-17,24,28-31H,6-8,11-13,18-23H2,1-2H3,(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H4,39,40,41)/b46-45+/t28-,29-,30+,31-/m0/s1
• InChIKey: WLJYNHBZKOQNNI-BMQVYJSDSA-N
• XLogP: 2.46
• TPSA: 263.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 99689139) is (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(/N=N/c2ccccc2)cc1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is WLJYNHBZKOQNNI-BMQVYJSDSA-N. The full InChI is InChI=1S/C38H52N10O8/c1-24(2)21-29(33(50)42-22-32(49)47-19-7-12-30(47)34(51)43-28(36(53)54)11-6-18-41-37(39)40)44-35(52)31-13-8-20-48(31)38(55)56-23-25-14-16-27(17-15-25)46-45-26-9-4-3-5-10-26/h3-5,9-10,14-17,24,28-31H,6-8,11-13,18-23H2,1-2H3,(H,42,50)(H,43,51)(H,44,52)(H,53,54)(H4,39,40,41)/b46-45+/t28-,29-,30+,31-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 776.90 g/mol, XLogP of 2.46, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 99689139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).